1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C20H17N2O4- — CID 22677815

IUPAC1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC1(c2ccc3c(c2)OCO3)NC(C(=O)[O-])Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H18N2O4/c1-20(11-6-7-16-17(8-11)26-10-25-16)18-13(9-15(22-20)19(23)24)12-4-2-3-5-14(12)21-18/h2-8,15,21-22H,9-10H2,1H3,(H,23,24)/p-1
InChIKeyQSVKVAAZIZNJJW-UHFFFAOYSA-M
MW349.37 g/mol
LogP1.42
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 22677815) has the molecular formula C20H17N2O4- and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID22677815
Molecular FormulaC20H17N2O4-
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCC1(c2ccc3c(c2)OCO3)NC(C(=O)[O-])Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H18N2O4/c1-20(11-6-7-16-17(8-11)26-10-25-16)18-13(9-15(22-20)19(23)24)12-4-2-3-5-14(12)21-18/h2-8,15,21-22H,9-10H2,1H3,(H,23,24)/p-1
InChIKeyQSVKVAAZIZNJJW-UHFFFAOYSA-M
XLogP1.42
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione
CID 142191139
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714359
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 11484225
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(trideuteriomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 169434104
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714355
methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
ethyl (3R)-1-(1,3-benzodioxol-5-yl)-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate
CID 135201763
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 22677815) is 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CC1(c2ccc3c(c2)OCO3)NC(C(=O)[O-])Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QSVKVAAZIZNJJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O4/c1-20(11-6-7-16-17(8-11)26-10-25-16)18-13(9-15(22-20)19(23)24)12-4-2-3-5-14(12)21-18/h2-8,15,21-22H,9-10H2,1H3,(H,23,24)/p-1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 349.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 22677815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).